[gmx-users] MoS2 OPLS-AA Parameterization

[Barrett Worley]

Dear GROMACS Users,

I'm trying to modify the OPLS-AA force field parameters for Mo and S atoms
to simulate monolayer MoS2. I'm following the general procedure suggested
here: http://chembytes.wikidot.com/grocnt
<http://www.linkedin.com/redir/redirect?url=http%3A%2F%2Fchembytes%2Ewikidot%2Ecom%2Fgrocnt&urlhash=VkOA&_t=tracking_anet>,
but they use existing OPLS-AA values for atomtypes, bondtypes, etc. To my
knowledge, there is no Mo atom in OPLS-AA standard force fields, and I'm
not quite sure what existing S atom parameters to use.

I've read the Varshney paper "MD simulations of molybdenum disulphide
(MoS2): Force-field parameterization and thermal transport behavior," and
would like to use the parameters listed there in my force field. I've had
some success translating the parameters listed there (Set 9) into my .itp
file. However, I'm having difficulty finding parameters for "c,theta" of
"angletypes." Dihedral types will be a whole other problem, as well.

Would anyone having experience parameterizing for MoS2 on GROMACS be able
to help me?

Cheers,

Barrett

-- 
Barrett Worley
Doctoral Candidate
Dodabalapur Group
Dept. of Chemistry
The University of Texas at Austin